甲醛分子在羟基化TiO2-B(100)面吸附的第一性原理研究

利用第一性原理研究TiO₂-B表面上甲醛分子（HCHO）与氧桥位羟基（BH）、钛顶位羟基（TH）共吸附时羟基基团对HCHO分子吸附的影响.结果表明：这两种羟基的存在对HCHO在清洁和羟化表面形成多种化学吸附构型产生不同影响.与HCHO分子共吸附时，氧桥位羟基弱化HCHO的吸附；而钛顶位羟基强化HCHO的吸附，且在不同面积超胞上均能显著强化其吸附.利用电子结构分析不同吸附的内在机制，为理解HCHO分子与TiO₂基材料表面的相互作用提供新的视角.

First Principles Study of HCHO Adsorption on Hydroxylated TiO2-B(100) Surfaces

Co-adsorption of formaldehyde (HCHO) with hydroxyl groups on both clean and hydroxylated TiO₂-B(100) surfaces with terminal and bridging hydroxyl groups is investigated by using first-principles method. The hydroxyl groups was found to affect chemisorption configurations of HCHO on both clean and hydroxylated TiO₂-B(100) surfaces. It indicates that bridging hydroxyl on most adsorption sites near to HCHO weakens adsorption of HCHO, while terminal hydroxyl on most adsorption sites facilitates it. Investigation of hydroxyls on HCHO in different periodicities shows that terminal hydroxyl usually has significantly facilitated on adsorption of H₂O in larger periodicity, while bridging hydroxyl does not have this trend. This unique mechanism provides a novel angle to understand interaction of HCHO with hydroxylated TiO₂ surface.